2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide

C22H19N3O — CID 59224447

IUPAC2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide
SMILESCC(C(=O)Nc1cc2cc(C3=CCN=C3)ccc2cn1)c1ccccc1
InChIInChI=1S/C22H19N3O/c1-15(16-5-3-2-4-6-16)22(26)25-21-12-20-11-17(19-9-10-23-13-19)7-8-18(20)14-24-21/h2-9,11-15H,10H2,1H3,(H,24,25,26)
InChIKeyWHKIOSXKIGUDFT-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.44
Rot. Bonds4

About 2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide

2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide (PubChem CID 59224447) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide.

Molecular Properties

Compound Name2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide
PubChem CID59224447
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide
SMILESCC(C(=O)Nc1cc2cc(C3=CCN=C3)ccc2cn1)c1ccccc1
InChIInChI=1S/C22H19N3O/c1-15(16-5-3-2-4-6-16)22(26)25-21-12-20-11-17(19-9-10-23-13-19)7-8-18(20)14-24-21/h2-9,11-15H,10H2,1H3,(H,24,25,26)
InChIKeyWHKIOSXKIGUDFT-UHFFFAOYSA-N
XLogP4.44
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide?
The IUPAC name of 2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide (CID 59224447) is 2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide.
What is the SMILES notation for 2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide?
The canonical SMILES for 2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide is CC(C(=O)Nc1cc2cc(C3=CCN=C3)ccc2cn1)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide?
The InChIKey is WHKIOSXKIGUDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-15(16-5-3-2-4-6-16)22(26)25-21-12-20-11-17(19-9-10-23-13-19)7-8-18(20)14-24-21/h2-9,11-15H,10H2,1H3,(H,24,25,26).
What are the key properties of 2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide?
2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide has a molecular weight of 341.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[6-(2H-pyrrol-4-yl)isoquinolin-3-yl]propanamide is sourced from PubChem (CID 59224447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).